Chemicals, plastics and rubber industries

A DFT study of the adsorption and dissociation of CO on sulfur-precovered Fe(100)

Article Abstract:

Density functional theory (DFT) is used to study the effect of sulfur on one of the reactions in the Fischer-Tropsch synthesis (FTS), the dissociation of carbon monoxide over iron surfaces. The results have indicated that sulfur influences the CO adsorption and dissociation on Fe(100) electronically, by changing the relative energy of the reactants, products and transition-states levels and by blocking the diffusion of oxygen on the surface.

A planar Co/SiO2/Si(100) model catalyst with well-defined cobalt crystallites, close to the threshold value reported for oxidation on the literature is prepared by the spin coating method. The surface oxidation behavior of the nanosized metallic cobalt crystallites (4-5 nm) were studied using in situ near-edge X-ray absorption fine structure under model Fischer-Tropsch synthesis (FTS) conditions.

The calcinations behavior of chromium oxide is studied, supported on silica using a flat silica substrate and a combination of complementary surface techniques. This is a powerful way to monitor the bonding of the support chromium during calcinations.